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159 lines
7.0 KiB
ReStructuredText
159 lines
7.0 KiB
ReStructuredText
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Benchmarks
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==========
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The determinant selection, MR-PT2 and diagonalization are parallelized with
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distributed parallelism. Benchmarks for the [NH2-CH-NH2]+ molecule in the
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aug-cc-pVDZ basis set are presented with up to 50 nodes (1800 cores) on
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CALMIP's `Olympe`_ supercomputer, and 200 nodes (9600 cores) on GENCI's
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`Irene`_ supercomputer. This represents an active space of 18 electrons
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in 111 MOs.
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- Nodes of Olympe have two Skylake sockets, 2x18 cores @ 2.3GHz.
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- Nodes of Irene have two Skylake sockets, 2x24 cores @ 2.7GHz.
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Convergence of the energy
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-------------------------
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.. figure:: /_static/cn3_energy.png
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:alt: Convergence of the energy.
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Convergence of the variational energy, with and without the PT2 correction.
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Both energies converge to the (frozen core) FCI energy.
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The plot is displayed for the ground state and for the 1st excited state.
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Variational energy
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^^^^^^^^^^^^^^^^^^
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================ ================ ================ ===============
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Number of dets Ground state Excited state Excitation (eV)
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================ ================ ================ ===============
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7 -149.489 186 -149.207 354 7.67
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123 -149.536 265 -149.261 860 7.47
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3 083 -149.685 606 -149.404 450 7.65
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29 409 -149.826 151 -149.547 275 7.59
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168 595 -149.900 352 -149.626 058 7.46
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1 322 537 -149.946 655 -149.675 032 7.39
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8 495 334 -149.972 032 -149.704 145 7.29
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9 356 952 -149.973 375 -149.706 822 7.25
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42 779 636 -149.987 370 -149.721 470 7.24
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186 978 487 -149.998 582 -149.733 039 7.23
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================ ================ ================ ===============
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Variational energy + PT2 correction
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^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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================ ================ ================ ===============
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Number of dets Ground state Excited state Excitation (eV)
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================ ================ ================ ===============
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7 -150.161 107 -149.904 883 6.97
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123 -150.116 958 -149.849 465 7.28
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3 083 -150.043 5(2) -149.780 8(2) 7.15
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29 409 -150.022 2(2) -149.758 3(2) 7.18
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168 595 -150.019 9(1) -149.754 5(1) 7.22
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1 322 537 -150.017 89(7) -149.752 55(7) 7.22
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8 495 334 -150.015 97(4) -149.750 87(5) 7.21
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9 356 952 -150.015 89(3) -149.750 66(3) 7.22
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42 959 496 -150.016 75(2) -149.751 88(2) 7.21
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186 978 487 -150.017 51(2) -149.752 90(2) 7.20
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================ ================ ================ ===============
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Davidson's diagonalization
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--------------------------
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We present the parallel speedup curve, and the wall-clock time in seconds
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required to compute one iteration for two wave functions measured on Olympe
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and Irene.
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.. figure:: /_static/speedup_davidson.png
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:alt: Parallel speedup of Davidson's diagonalization.
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Parallel speedup of Davidson's diagonalization measured on Olympe and Irene.
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Olympe
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^^^^^^
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======================= ====================== =======================
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Number of 36-core Nodes 9 356 952 determinants 42 959 496 determinants
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======================= ====================== =======================
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1 775.55 11 198.70
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5 169.88 2 288.58
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10 93.22 1 213.95
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20 56.86 626.41
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30 43.76 445.65
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40 36.18 350.25
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50 33.67 295.25
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======================= ====================== =======================
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Irene
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^^^^^
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======================= ====================== =======================
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Number of 48-core Nodes 9 356 952 determinants 42 959 496 determinants
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======================= ====================== =======================
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1 572.98 9 154.30 *
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10 72.55 922.07
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25 38.88 412.34
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50 27.95 241.35
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75 27.54 183.63
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100 27.86 165.68
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150 28.14 134.05
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200 27.77 134.64
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======================= ====================== =======================
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PT2 correction
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--------------
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We present the parallel speedup curve, and the wall-clock time in seconds
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required to compute the PT2 correction for two wave functions measured on
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Olympe and Irene.
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.. figure:: /_static/speedup_pt2.png
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:alt: Parallel speedup of the PT2 computation of the ground state.
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Parallel speedup of the PT2 computation of the ground state measured
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on Olympe and Irene.
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Olympe
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^^^^^^
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======================= ====================== =======================
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Number of 36-core Nodes Ground state (9.3M) Excited state (9.3M)
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======================= ====================== =======================
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1 7 883.74 9 829.19
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5 1 629.06 2 022.36
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10 832.89 1 029.91
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20 440.76 537.37
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30 303.31 378.69
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40 246.12 296.31
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50 201.84 241.55
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======================= ====================== =======================
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Irene
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^^^^^
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======================= ====================== ======================= ====================== =======================
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Number of 48-core Nodes Ground state (9.3M) Excited state (9.3M) Ground state (42.9M) Excited state (42.9M)
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======================= ====================== ======================= ====================== =======================
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1 4 935.81 6 152.29 24 586.62 37 440.59
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10 525.95 652.23 2 458.66 3 086.19
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25 237.47 286.06 1 041.69 1 295.43
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50 144.39 174.12 588.35 724.25
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75 109.13 129.17 446.74 537.59
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100 100.75 103.43 367.21 450.32
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150 82.04 91.77 298.63 358.25
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200 75.62 85.25 268.96 312.23
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======================= ====================== ======================= ====================== =======================
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